2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetic acid

• ChemBase编号: 764057
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)C(CC2(C1)CCN(CC(=O)O)CC2)c1ccccc1)C1CC1
• Canonical SMILES: OC(=O)CN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H26N2O3/c23-18(24)13-21-10-8-20(9-11-21)12-17(15-4-2-1-3-5-15)19(25)22(14-20)16-6-7-16/h1-5,16-17H,6-14H2,(H,23,24)
• InChIKey: BNRWAKRSNKRGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetic acid
• IUPAC传统名: {2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetic acid
• 别名: (2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.356733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0352503
• LogD (pH = 7.4): -1.0376474
• Log P: -1.0352852
• 摩尔折射率: 95.1155 cm^3
• 极化性: 37.17099 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.6
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4